2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile

C15H16F3N3O — CID 111022256

IUPAC2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN(CCCO)CC(F)(F)F)cn2ccccc12
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-20(5-3-7-22)9-12-10-21-6-2-1-4-14(21)13(12)8-19/h1-2,4,6,10,22H,3,5,7,9,11H2
InChIKeyHJRUCBCLACCEOO-UHFFFAOYSA-N
MW311.31 g/mol
LogP2.56
Rot. Bonds6

About 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile

2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile (PubChem CID 111022256) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile
PubChem CID111022256
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile
SMILESN#Cc1c(CN(CCCO)CC(F)(F)F)cn2ccccc12
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)11-20(5-3-7-22)9-12-10-21-6-2-1-4-14(21)13(12)8-19/h1-2,4,6,10,22H,3,5,7,9,11H2
InChIKeyHJRUCBCLACCEOO-UHFFFAOYSA-N
XLogP2.56
TPSA51.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile?
The IUPAC name of 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile (CID 111022256) is 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile.
What is the SMILES notation for 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile?
The canonical SMILES for 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile is N#Cc1c(CN(CCCO)CC(F)(F)F)cn2ccccc12.
What is the InChIKey of 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile?
The InChIKey is HJRUCBCLACCEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)11-20(5-3-7-22)9-12-10-21-6-2-1-4-14(21)13(12)8-19/h1-2,4,6,10,22H,3,5,7,9,11H2.
What are the key properties of 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile?
2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile has a molecular weight of 311.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxypropyl(2,2,2-trifluoroethyl)amino]methyl]indolizine-1-carbonitrile is sourced from PubChem (CID 111022256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).